CID 652898

Ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CCOC(=O)C1CC2=CC=CC=C2CN1

InChI

InChI=1S/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3

InChIKey

RGHMPTHWVVRXHW-UHFFFAOYSA-N

Compound name

ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 73
Patents: 205.11028 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.117556	145.3
[M+Na]+	228.099498	151.3
[M-H]-	204.103004	146.4
[M+NH4]+	223.144103	163.2
[M+K]+	244.073438	148.2
[M+H-H2O]+	188.107540	138.5
[M+HCOO]-	250.108481	162.7
[M+CH3COO]-	264.124131	183.0
[M+Na-2H]-	226.084946	150.9
[M]+	205.10973142	142.7
[M]-	205.11082858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe